CAS No.: 5259-88-1 — Oxycarboxin (氧化莠锈灵)

1. Primary Information

English name:	Oxycarboxin
CAS No.:	5259-88-1
Molecular formula:	C₁₂H₁₃NO₄S
Molecular weight:	267.30 g/mol
SMILES:	CC1=C(S(=O)(=O)CCO1)C(=O)NC2=CC=CC=C2
Structural class:
Other identifiers:	5,6-dihydro-2-methyl-1,4-oxathiin-3-carboxanilide 4,4-dioxide oxycarboxin Plantvax

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1.2ml	100μg/ml in methylbenzene:acetone(9:1)	152	2-8℃	in stock	-
Kehua Intelligence	10mg	99%	128	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 31 32 0 0 0 0 0 0 0999 V2000 -2.2832 1.3359 0.0401 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3823 -1.5026 -0.4134 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2432 2.0960 1.2761 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8279 1.9318 -1.2028 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1906 -0.1136 1.9241 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 -0.0775 -0.3424 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9638 0.8254 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4589 -0.1739 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9723 -0.3937 -1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0882 -1.3472 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0610 -0.1191 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4450 -2.6833 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2428 -0.0200 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9692 0.0158 -1.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 0.0002 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3617 0.0734 -1.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2591 0.0579 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0066 0.0945 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5068 1.6614 -0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3828 0.6037 0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0049 -0.6714 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4534 -0.2266 -2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 -3.2463 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0605 -3.2619 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4419 -2.6198 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4389 -0.0886 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4766 0.0001 -2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 -0.0256 1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9438 0.1020 -2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7628 0.0743 1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0907 0.1394 -0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 5 11 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 15 17 2 0 0 0 0 15 28 1 0 0 0 0 16 18 2 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

6-methyl-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

4.2 InChI

InChI=1S/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)